REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xmo_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.793 174.900 -0.179 0.000 0.946 2 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 3 K N 0.776 121.033 120.400 -0.239 0.000 2.173 3 K HA -0.106 4.214 4.320 0.000 0.000 0.207 3 K C 2.410 178.653 176.600 -0.595 0.000 1.046 3 K CA 1.596 57.631 56.287 -0.421 0.000 0.929 3 K CB -0.433 31.685 32.500 -0.636 0.000 0.720 3 K HN 0.347 nan 8.250 nan 0.000 0.453 4 G N 1.984 110.493 108.800 -0.484 0.000 2.552 4 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 4 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 4 G C 0.448 175.183 174.900 -0.275 0.000 1.240 4 G CA 0.482 45.325 45.100 -0.429 0.000 0.796 4 G HN 0.349 nan 8.290 nan 0.000 0.568 5 D N 0.856 121.141 120.400 -0.192 0.000 2.450 5 D HA 0.019 4.659 4.640 0.000 0.000 0.247 5 D C 1.856 178.085 176.300 -0.119 0.000 1.162 5 D CA -0.221 53.694 54.000 -0.142 0.000 0.879 5 D CB 0.851 41.568 40.800 -0.138 0.000 1.163 5 D HN 0.481 nan 8.370 nan 0.000 0.472 6 R N 3.881 124.325 120.500 -0.094 0.000 2.073 6 R HA -0.013 4.327 4.340 0.000 0.000 0.229 6 R C 1.253 177.473 176.300 -0.133 0.000 1.120 6 R CA 0.394 56.459 56.100 -0.058 0.000 0.967 6 R CB -0.252 30.041 30.300 -0.012 0.000 0.862 6 R HN 0.296 nan 8.270 nan 0.000 0.436 7 R N 2.506 122.831 120.500 -0.291 0.000 4.219 7 R HA 0.012 4.352 4.340 0.000 0.000 0.203 7 R C -0.327 175.587 176.300 -0.644 0.000 2.173 7 R CA 0.775 56.416 56.100 -0.766 0.000 1.776 7 R CB -0.573 29.218 30.300 -0.849 0.000 1.150 7 R HN 0.482 nan 8.270 nan 0.000 0.637 8 T N -4.781 109.637 114.554 -0.228 0.000 2.843 8 T HA 0.292 4.642 4.350 0.000 0.000 0.302 8 T C 0.505 175.230 174.700 0.041 0.000 1.232 8 T CA -1.200 60.861 62.100 -0.065 0.000 1.009 8 T CB 2.230 71.052 68.868 -0.077 0.000 1.254 8 T HN -0.009 nan 8.240 nan 0.000 0.504 9 R N 0.961 121.500 120.500 0.066 0.000 2.177 9 R HA 0.014 4.354 4.340 0.000 0.000 0.221 9 R C 2.443 178.774 176.300 0.052 0.000 1.110 9 R CA 2.020 58.163 56.100 0.072 0.000 0.875 9 R CB -0.848 29.489 30.300 0.061 0.000 0.810 9 R HN 0.760 nan 8.270 nan 0.000 0.437 10 R N -0.793 119.731 120.500 0.041 0.000 2.113 10 R HA -0.137 4.203 4.340 0.000 0.000 0.244 10 R C 2.371 178.715 176.300 0.073 0.000 1.142 10 R CA 1.678 57.809 56.100 0.053 0.000 0.953 10 R CB -1.049 29.270 30.300 0.031 0.000 0.860 10 R HN 0.593 nan 8.270 nan 0.000 0.438 11 G N 1.176 109.989 108.800 0.021 0.000 2.475 11 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 11 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 11 G C 1.498 176.448 174.900 0.084 0.000 1.125 11 G CA 1.044 46.150 45.100 0.010 0.000 0.755 11 G HN 0.173 nan 8.290 nan 0.000 0.565 12 K N 0.318 120.756 120.400 0.064 0.000 2.137 12 K HA 0.223 4.543 4.320 0.000 0.000 0.202 12 K C 2.351 178.965 176.600 0.024 0.000 1.052 12 K CA 0.390 56.711 56.287 0.057 0.000 0.961 12 K CB -0.360 32.180 32.500 0.066 0.000 0.741 12 K HN 0.372 nan 8.250 nan 0.000 0.452 13 I N -0.808 119.780 120.570 0.030 0.000 2.072 13 I HA -0.276 3.894 4.170 0.000 0.000 0.235 13 I C 1.976 178.114 176.117 0.036 0.000 1.058 13 I CA 1.601 62.893 61.300 -0.014 0.000 1.320 13 I CB -0.512 37.503 38.000 0.026 0.000 1.047 13 I HN 0.312 nan 8.210 nan 0.000 0.397 14 W N 2.032 123.294 121.300 -0.064 0.000 2.275 14 W HA -0.329 4.331 4.660 -0.000 0.000 0.321 14 W C 2.571 179.057 176.519 -0.054 0.000 1.269 14 W CA 2.002 59.317 57.345 -0.050 0.000 1.274 14 W CB -0.211 29.226 29.460 -0.039 0.000 1.141 14 W HN -0.036 nan 8.180 nan 0.000 0.493 15 R N 0.041 120.725 120.500 0.305 0.000 2.323 15 R HA 0.129 4.469 4.340 0.000 0.000 0.198 15 R C 1.220 177.485 176.300 -0.059 0.000 0.988 15 R CA 0.751 56.940 56.100 0.148 0.000 1.041 15 R CB -0.727 29.736 30.300 0.271 0.000 0.926 15 R HN 0.221 nan 8.270 nan 0.000 0.476 16 G N 1.176 109.904 108.800 -0.120 0.000 2.314 16 G HA2 -0.303 3.657 3.960 0.000 0.000 0.292 16 G HA3 -0.303 3.657 3.960 0.000 0.000 0.292 16 G C -0.081 174.712 174.900 -0.179 0.000 1.059 16 G CA 0.708 45.706 45.100 -0.169 0.000 0.982 16 G HN 0.509 nan 8.290 nan 0.000 0.505 17 T N -3.053 111.362 114.554 -0.232 0.000 2.754 17 T HA 0.780 5.130 4.350 0.000 0.000 0.296 17 T C -0.751 173.721 174.700 -0.380 0.000 1.205 17 T CA -1.064 60.910 62.100 -0.211 0.000 1.009 17 T CB 2.184 71.044 68.868 -0.013 0.000 1.368 17 T HN 0.679 nan 8.240 nan 0.000 0.509 18 Y N -1.191 119.138 120.300 0.047 0.000 2.576 18 Y HA 0.847 5.397 4.550 0.000 0.000 0.346 18 Y C 0.725 176.658 175.900 0.054 0.000 1.018 18 Y CA -0.352 57.777 58.100 0.049 0.000 1.050 18 Y CB 2.502 40.981 38.460 0.031 0.000 1.280 18 Y HN 1.316 nan 8.280 nan 0.000 0.474 19 G N 0.354 109.289 108.800 0.224 0.000 2.427 19 G HA2 0.134 4.094 3.960 0.000 0.000 0.306 19 G HA3 0.134 4.094 3.960 0.000 0.000 0.306 19 G C -0.374 174.574 174.900 0.079 0.000 1.280 19 G CA -0.761 44.425 45.100 0.144 0.000 0.837 19 G HN 0.544 nan 8.290 nan 0.000 0.482 20 K N -1.140 119.260 120.400 0.000 0.000 2.286 20 K HA -0.082 4.238 4.320 0.000 0.000 0.203 20 K C 1.453 177.841 176.600 -0.352 0.000 1.045 20 K CA 1.953 58.124 56.287 -0.194 0.000 0.935 20 K CB -0.240 32.070 32.500 -0.316 0.000 0.737 20 K HN 0.502 nan 8.250 nan 0.000 0.460 21 Y N -0.635 119.692 120.300 0.044 0.000 2.509 21 Y HA 0.157 4.707 4.550 0.000 0.000 0.270 21 Y C 0.917 176.846 175.900 0.048 0.000 1.103 21 Y CA 0.061 58.184 58.100 0.038 0.000 1.278 21 Y CB 0.606 39.083 38.460 0.029 0.000 1.087 21 Y HN -0.144 nan 8.280 nan 0.000 0.542 22 R N 1.514 122.122 120.500 0.179 0.000 2.477 22 R HA 0.304 4.644 4.340 0.000 0.000 0.285 22 R C -3.085 173.324 176.300 0.181 0.000 1.415 22 R CA -2.000 54.194 56.100 0.157 0.000 1.446 22 R CB 0.466 30.844 30.300 0.130 0.000 1.110 22 R HN -0.107 nan 8.270 nan 0.000 0.590 23 P HA -0.100 nan 4.420 nan 0.000 0.259 23 P C 0.251 177.621 177.300 0.116 0.000 1.163 23 P CA 0.098 63.246 63.100 0.081 0.000 0.760 23 P CB 0.524 32.249 31.700 0.042 0.000 0.762 24 R N 2.997 123.516 120.500 0.033 0.000 2.152 24 R HA -0.060 4.280 4.340 0.000 0.000 0.232 24 R C 0.660 176.881 176.300 -0.131 0.000 1.117 24 R CA 1.211 57.208 56.100 -0.172 0.000 0.981 24 R CB -0.483 29.675 30.300 -0.236 0.000 0.870 24 R HN 0.580 nan 8.270 nan 0.000 0.451 25 K N 0.000 120.372 120.400 -0.046 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 25 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543